ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate

C32H34N4O3 — CID 11974938

IUPACethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)OCC)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C32H34N4O3/c1-6-8-13-26-34-28-20(3)18-21(4)33-30(28)36(26)19-22-14-16-23(17-15-22)27-24-11-9-10-12-25(24)31(37)35(5)29(27)32(38)39-7-2/h9-12,14-18H,6-8,13,19H2,1-5H3
InChIKeyMDVKYTRCDNKBOC-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.13
Rot. Bonds8

About ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate

ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 11974938) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID11974938
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Nameethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)OCC)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C32H34N4O3/c1-6-8-13-26-34-28-20(3)18-21(4)33-30(28)36(26)19-22-14-16-23(17-15-22)27-24-11-9-10-12-25(24)31(37)35(5)29(27)32(38)39-7-2/h9-12,14-18H,6-8,13,19H2,1-5H3
InChIKeyMDVKYTRCDNKBOC-UHFFFAOYSA-N
XLogP6.13
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid
CID 139640862
2-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-ethyl-1-methylpyrrole-3-carbonitrile
CID 154446585
ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
CID 19425826
2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
CID 11442998
1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid
CID 11975313
ethyl 2-methyl-1-oxo-4-thiophen-2-ylisoquinoline-3-carboxylate
CID 54008991
diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
CID 10647248
6-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-9-carbonitrile
CID 10094349
diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate
CID 10721284
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
CID 11975311
N-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]hydroxylamine
CID 86615033
5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile
CID 67885969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 11974938) is ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate is CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)OCC)n(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is MDVKYTRCDNKBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-6-8-13-26-34-28-20(3)18-21(4)33-30(28)36(26)19-22-14-16-23(17-15-22)27-24-11-9-10-12-25(24)31(37)35(5)29(27)32(38)39-7-2/h9-12,14-18H,6-8,13,19H2,1-5H3.
What are the key properties of ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate?
ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 11974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).